3-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 434211
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(CC3(c4ccccc4)COCC3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18-17(20-7-8-21-18)23-11-9-22(10-12-23)14-19(6-13-25-15-19)16-4-2-1-3-5-16/h1-5,7-8H,6,9-15H2,(H,21,24)
• InChIKey: IRBISZIYIHJFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(3-phenyloxolan-3-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(3-phenyltetrahydrofuran-3-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.46543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8644075
• LogD (pH = 7.4): -0.09295462
• Log P: 0.8579189
• 摩尔折射率: 96.6152 cm^3
• 极化性: 37.052082 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.08
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4